(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C25H28F2N2O3 — CID 154050205

IUPAC(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1ccc2ccoc2c1
InChIInChI=1S/C25H28F2N2O3/c26-25(27,12-2-1-5-20-9-8-18-4-3-14-28-23(18)29-20)13-10-21(24(30)31)19-7-6-17-11-15-32-22(17)16-19/h6-9,11,15-16,21H,1-5,10,12-14H2,(H,28,29)(H,30,31)/t21-/m1/s1
InChIKeyZDEIFPXDYFRAGO-OAQYLSRUSA-N
MW442.51 g/mol
LogP6.18
Rot. Bonds10

About (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 154050205) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID154050205
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)[C@H](CCC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1ccc2ccoc2c1
InChIInChI=1S/C25H28F2N2O3/c26-25(27,12-2-1-5-20-9-8-18-4-3-14-28-23(18)29-20)13-10-21(24(30)31)19-7-6-17-11-15-32-22(17)16-19/h6-9,11,15-16,21H,1-5,10,12-14H2,(H,28,29)(H,30,31)/t21-/m1/s1
InChIKeyZDEIFPXDYFRAGO-OAQYLSRUSA-N
XLogP6.18
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 154050205) is (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)[C@H](CCC(F)(F)CCCCc1ccc2c(n1)NCCC2)c1ccc2ccoc2c1.
What is the InChIKey of (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is ZDEIFPXDYFRAGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c26-25(27,12-2-1-5-20-9-8-18-4-3-14-28-23(18)29-20)13-10-21(24(30)31)19-7-6-17-11-15-32-22(17)16-19/h6-9,11,15-16,21H,1-5,10,12-14H2,(H,28,29)(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 442.51 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzofuran-6-yl)-5,5-difluoro-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 154050205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).